FMO DATABASE

FMODB ID: 85L4Y

Calculation Name: 5DDT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DDT

Chain ID: A

ChEMBL ID:

UniProt ID: Q06755

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2825787.013459
FMO2-HF: Nuclear repulsion	2735423.182553
FMO2-HF: Total energy	-90363.830906
FMO2-MP2: Total energy	-90628.789452

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-19.559	-19.046	11.917	-5.583	-6.845	-0.044

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.031

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	TYR	0	-0.027	-0.053	3.438	-0.880	0.106	0.019	-0.163	-0.842	0.002
4	A	4	ASP	-1	-0.796	-0.871	6.563	-0.892	-0.892	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.008	-0.018	9.722	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.015	0.000	12.468	0.079	0.079	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.016	0.004	15.733	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.051	-0.012	18.490	0.024	0.024	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.060	0.011	21.672	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.029	-0.008	24.922	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.011	25.031	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.026	-0.004	22.823	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.076	0.031	27.035	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.900	0.960	30.745	0.075	0.075	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.972	0.991	31.603	0.138	0.138	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.026	0.000	34.578	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.945	0.969	36.118	0.063	0.063	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.063	0.026	35.721	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.030	0.000	34.562	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.830	0.904	35.478	0.076	0.076	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.007	0.005	29.287	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.938	0.961	30.864	0.093	0.093	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.035	0.018	25.013	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.036	-0.021	28.326	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.049	-0.012	30.902	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.916	-0.945	30.650	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.002	0.002	27.013	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.836	0.891	29.714	0.020	0.020	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.019	31.112	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.749	-0.846	27.473	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.009	-0.003	27.759	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.011	-0.006	25.416	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.014	-0.008	21.982	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.018	0.016	22.569	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.017	-0.017	22.086	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.028	-0.034	18.871	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.031	-0.008	18.087	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.885	0.939	17.196	0.029	0.029	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.012	0.028	14.177	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.020	-0.016	11.886	0.020	0.020	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.801	-0.877	12.445	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.044	-0.023	13.617	0.040	0.040	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.003	0.047	7.380	-0.181	-0.181	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.967	0.964	5.937	-1.394	-1.394	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.020	-0.011	3.430	-0.512	0.042	0.023	-0.125	-0.452	0.000
46	A	46	CYS	0	-0.004	0.024	5.633	-0.948	-0.948	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.778	-0.854	5.147	-2.138	-2.098	-0.001	-0.004	-0.035	0.000
48	A	48	LYS	1	0.804	0.907	8.245	0.901	0.901	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.024	0.014	11.557	-0.111	-0.111	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.040	-0.002	14.014	0.056	0.056	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.024	0.013	16.742	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.042	-0.019	20.164	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.010	0.009	22.671	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.053	0.027	26.229	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.793	-0.902	29.775	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.039	-0.031	31.016	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.821	-0.912	30.694	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.848	0.926	25.211	0.174	0.174	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.884	-0.937	29.303	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.020	0.004	31.365	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.006	0.000	25.448	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.005	-0.008	26.797	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.052	-0.008	27.863	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.007	-0.003	26.812	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.021	-0.036	22.153	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.097	-0.035	25.067	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.888	-0.942	27.549	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.086	-0.042	24.262	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.029	0.010	22.959	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.018	-0.033	18.056	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.093	-0.047	14.160	0.051	0.051	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.001	-0.020	12.051	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.044	-0.014	13.287	0.017	0.017	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.053	0.016	14.694	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.939	-0.970	16.999	-0.383	-0.383	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.011	-0.002	18.764	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.005	0.001	19.809	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.004	0.013	22.849	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.018	-0.011	25.864	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.008	0.006	26.601	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.902	-0.974	28.508	-0.151	-0.151	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.920	-0.961	28.491	-0.170	-0.170	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.909	0.946	19.808	0.294	0.294	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.076	0.045	23.181	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.035	0.007	23.101	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.014	-0.013	23.981	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.022	0.009	18.045	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.014	0.016	19.357	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.846	0.910	20.511	0.239	0.239	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.028	0.004	19.123	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.029	0.009	14.618	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.876	0.942	16.330	0.282	0.282	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.011	0.014	17.119	0.019	0.019	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.036	-0.001	11.041	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.929	0.959	11.945	0.471	0.471	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.034	-0.020	7.353	0.225	0.225	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.782	-0.870	9.095	-1.368	-1.368	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.771	0.871	5.589	2.054	2.054	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.040	0.030	3.900	0.381	0.597	0.000	-0.024	-0.191	0.000
100	A	100	VAL	0	-0.026	-0.009	6.334	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.019	0.002	7.797	0.129	0.129	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.024	-0.001	10.993	0.025	0.025	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.064	0.005	14.741	0.019	0.019	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.805	-0.906	16.629	-0.231	-0.231	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.051	0.013	20.283	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.015	-0.006	21.791	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.833	0.927	20.121	0.184	0.184	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.059	0.041	20.102	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.004	0.010	20.527	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.032	0.005	14.342	0.019	0.019	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.885	0.943	15.681	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	HIS	0	0.008	-0.020	11.099	0.032	0.032	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.892	-0.936	10.561	0.236	0.236	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.044	0.012	11.382	0.037	0.037	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.029	-0.004	8.207	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.864	-0.936	6.897	0.745	0.745	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.956	-0.987	7.210	0.388	0.388	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.055	-0.029	9.373	-0.113	-0.113	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.011	-0.006	2.949	-1.621	-0.770	0.475	-0.494	-0.832	0.004
120	A	120	ALA	0	0.020	0.024	5.276	-0.650	-0.650	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.809	-0.920	6.234	-0.842	-0.842	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.007	0.001	7.073	-0.123	-0.123	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.916	-0.968	1.964	-15.333	-17.467	11.401	-4.773	-4.493	-0.050
124	A	124	GLN	0	-0.051	-0.007	6.364	0.095	0.095	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.078	-0.058	9.326	0.047	0.047	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.033	-0.003	10.400	0.077	0.077	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.022	-0.010	11.458	-0.082	-0.082	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.007	0.018	10.926	0.078	0.078	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.017	0.006	12.807	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.049	0.031	14.621	0.037	0.037	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.029	-0.014	16.637	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.011	0.013	20.305	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.070	0.055	23.299	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.009	0.021	26.451	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.930	0.961	29.352	0.042	0.042	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.876	-0.926	32.336	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.098	-0.075	34.409	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.062	0.050	32.569	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.905	0.939	35.976	0.060	0.060	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.935	0.990	34.354	0.098	0.098	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.027	-0.022	39.155	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.013	0.005	40.690	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.898	-0.941	44.383	-0.063	-0.063	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.054	-0.041	44.356	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.046	0.037	46.331	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.065	-0.043	43.071	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.020	-0.004	42.315	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.858	-0.934	39.057	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.049	-0.030	39.023	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.004	0.002	33.210	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.875	-0.944	34.217	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.984	0.978	32.941	0.051	0.051	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.089	-0.033	31.653	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.038	0.016	28.359	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.023	0.003	27.354	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	TRP	0	0.016	-0.003	21.461	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.043	-0.023	25.330	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.018	0.011	19.795	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.061	-0.041	19.150	0.010	0.010	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.040	-0.010	16.828	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.051	0.003	12.502	0.036	0.036	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.059	-0.042	13.742	0.019	0.019	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.012	0.015	8.285	-0.068	-0.068	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.049	0.006	9.750	0.090	0.090	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.901	0.964	8.552	0.920	0.920	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.003	0.001	9.746	0.262	0.262	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.062	-0.063	11.884	0.217	0.217	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.033	-0.006	13.429	0.118	0.118	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.046	0.033	14.028	0.097	0.097	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.000	-0.004	15.720	0.099	0.099	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.918	0.970	17.763	0.446	0.446	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.056	0.025	18.771	0.048	0.048	0.000	0.000	0.000	0.000
173	A	173	HIS	0	0.012	-0.023	18.435	0.067	0.067	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.061	-0.014	21.602	0.037	0.037	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.962	-0.995	23.349	-0.265	-0.265	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.024	-0.008	24.334	0.028	0.028	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.928	-0.974	25.678	-0.239	-0.239	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.901	0.957	27.591	0.236	0.236	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.899	0.949	27.204	0.243	0.243	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.006	0.007	30.678	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.053	-0.021	25.616	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.002	-0.012	27.822	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.049	0.033	25.220	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.079	-0.052	25.665	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.800	-0.888	20.494	-0.270	-0.270	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.792	-0.882	17.223	-0.416	-0.416	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.038	0.025	17.727	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.013	-0.006	18.732	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.049	-0.036	20.370	0.017	0.017	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.024	-0.022	16.221	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.936	-0.981	19.603	-0.250	-0.250	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.041	-0.002	22.186	0.018	0.018	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.106	-0.027	18.430	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.933	-0.971	23.754	-0.196	-0.196	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.045	-0.024	23.186	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.032	0.006	19.675	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.066	-0.045	18.120	0.030	0.030	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.028	0.010	15.988	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.859	0.945	14.170	0.285	0.285	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.006	-0.004	15.549	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.003	0.005	12.447	0.009	0.009	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.944	-0.974	15.851	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.026	0.010	17.988	0.020	0.020	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.011	0.008	19.150	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.022	-0.052	21.874	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.013	-0.009	23.331	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.028	-0.003	18.522	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.003	-0.010	22.372	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.851	0.924	24.290	0.167	0.167	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.048	-0.029	25.606	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.056	-0.038	28.319	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.077	-0.050	30.821	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.007	-0.028	33.789	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.837	-0.909	35.965	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.812	-0.903	30.396	-0.082	-0.082	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.029	-0.018	30.859	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.032	0.026	32.703	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.006	-0.004	31.215	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.015	-0.015	28.384	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.952	-0.979	29.194	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.028	0.019	31.468	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.033	-0.012	25.502	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.032	-0.017	25.810	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.926	-0.965	27.942	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.034	-0.027	29.542	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.944	-0.953	23.152	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.048	-0.015	25.484	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.013	0.004	27.576	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.043	-0.030	28.201	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	LYS	1	1.004	0.996	22.676	-0.061	-0.061	0.000	0.000	0.000	0.000
231	A	231	HIS	0	-0.015	-0.001	29.634	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.008	0.009	28.122	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)